[(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate

C22H20FNO4S — CID 7666436

IUPAC[(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H20FNO4S/c1-16(18-10-12-20(23)13-11-18)28-22(25)19-8-5-9-21(14-19)29(26,27)24-15-17-6-3-2-4-7-17/h2-14,16,24H,15H2,1H3/t16-/m1/s1
InChIKeyAFLGSOISTXKUED-MRXNPFEDSA-N
MW413.47 g/mol
LogP4.22
Rot. Bonds7

About [(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate

[(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 7666436) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate
PubChem CID7666436
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name[(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H20FNO4S/c1-16(18-10-12-20(23)13-11-18)28-22(25)19-8-5-9-21(14-19)29(26,27)24-15-17-6-3-2-4-7-17/h2-14,16,24H,15H2,1H3/t16-/m1/s1
InChIKeyAFLGSOISTXKUED-MRXNPFEDSA-N
XLogP4.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenylethyl 3-(benzylsulfamoyl)benzoate
CID 16520938
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
CID 42900603
3-[(4-fluorophenyl)methylsulfamoyl]-N-propan-2-ylbenzamide
CID 109062141
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
3-[(4-fluorophenyl)methylsulfamoyl]-N-(2-methylpropyl)benzamide
CID 109062787
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl 3-(benzylsulfamoyl)benzoate
CID 55543565
N-[2-[2-[3-(benzylsulfamoyl)benzoyl]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 27690298
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
2-[[3-(benzylsulfamoyl)benzoyl]-propan-2-ylamino]acetic acid
CID 119198279
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
pyridin-2-ylmethyl 3-(benzylsulfamoyl)benzoate
CID 18136103
[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520940

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate (CID 7666436) is [(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate is C[C@@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is AFLGSOISTXKUED-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-16(18-10-12-20(23)13-11-18)28-22(25)19-8-5-9-21(14-19)29(26,27)24-15-17-6-3-2-4-7-17/h2-14,16,24H,15H2,1H3/t16-/m1/s1.
What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate?
[(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 413.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 7666436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).